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BioLiP

PDB CCD ID: 02G
Number of entries in BioLiP: 0
Chemical formula: C7 H12 O3 S
InChI: InChI=1S/C7H12O3S/c8-6(5-7(9)10)3-1-2-4-11/h1,3,6,8,11H,2,4-5H2,(H,9,10)/b3-1+/t6-/m1/s1
InChIKey: UNSBLAMOMWTOIP-OFRQFNDLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2C(CS)C=CC(CC(=O)O)O
CACTVS 3.370O[C@@H](CC(O)=O)\C=C\CCS
ACDLabs 12.01O=C(O)CC(O)/C=C/CCS
CACTVS 3.370O[CH](CC(O)=O)C=CCCS
OpenEye OEToolkits 1.7.2C(CS)/C=C/[C@H](CC(=O)O)O
Name:(3S,4E)-3-hydroxy-7-sulfanylhept-4-enoic acid
ZINC: ZINC000098207744
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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